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| SMILES: | O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c2c1nc(O)nc2 |
| InChI: | InChI=1/C13H14N6O5/c14-9-6-4-1-15-13(23)18-10(4)19(11(6)17-3-16-9)12-8(22)7(21)5(2-20)24-12/h1,3,5,7-8,12,20-22H,2H2,(H2,14,16,17)(H,15,18,23)/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.0226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.292 g/mol | logS: -3.05927 | SlogP: -1.6307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0663167 | Sterimol/B1: 3.12294 | Sterimol/B2: 3.57705 | Sterimol/B3: 5.28699 | |||
| Sterimol/B4: 5.71094 | Sterimol/L: 12.0397 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.892 | Positive charged surface: 368.283 | Negative charged surface: 123.975 | Volume: 272.25 | |||
| Hydrophobic surface: 162.085 | Hydrophilic surface: 340.807 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
